#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1100030.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100030
_chemical_name_systematic          'Titanium nitride - !-delta'
_chemical_formula_structural       'Ti2 N'
_chemical_formula_sum              'N Ti2'
_publ_section_title
;
Structure of vacancy-ordered titanium heminitride $-delta-Ti~2~ N by
powder neutron diffraction
;
_space_group_IT_number           141
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_[local]_cod_cif_authors_sg_H-M  'I 41/a m d Z'
loop_
_publ_author_name
  'Christensen, A N'
  'Alamo, A'
  'Landesman, J P'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_volume                    41
_journal_year                      1985
_journal_page_first                1009
_journal_page_last                 1011
_cell_length_a                     4.1493(2)
_cell_length_b                     4.1493
_cell_length_c                     8.7858(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       151.3
_cell_formula_units_Z              4
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,z'
  '1/4+y,1/4+x,3/4+z'
  '1/4+y,1/4-x,3/4+z'
  '-x,y,z'
  '-x,1/2-y,z'
  '3/4-y,1/4+x,3/4+z'
  '3/4-y,1/4-x,3/4+z'
  '-x,-y,-z'
  '-x,1/2+y,-z'
  '3/4-y,3/4-x,1/4-z'
  '3/4-y,3/4+x,1/4-z'
  'x,-y,-z'
  'x,1/2+y,-z'
  '1/4+y,3/4-x,1/4-z'
  '1/4+y,3/4+x,1/4-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2+x,-y,1/2+z'
  '3/4+y,3/4+x,1/4+z'
  '3/4+y,3/4-x,1/4+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/4-y,3/4+x,1/4+z'
  '1/4-y,3/4-x,1/4+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2-x,y,1/2-z'
  '1/4-y,1/4-x,3/4-z'
  '1/4-y,1/4+x,3/4-z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '3/4+y,1/4-x,3/4-z'
  '3/4+y,1/4+x,3/4-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ti0    0.000
  N0     0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Ti1   Ti0    8 e 0. 0.75 0.8890(3) 1.  0 d
  N1    N0     4 a 0. 0.75 0.125 0.932(2)  0 d
  N2    N0     4 b 0. 0.75 0.625 0.068(2)  0 d
_refine_ls_R_factor_all            0.061
_cod_database_code 1100030